7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-oxane]-4-carbonitrile

C17H15Cl2N3O2 — CID 57401533

IUPAC7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-oxane]-4-carbonitrile
SMILESCn1c2c(c3ccc(Cl)c(Cl)c31)C(C#N)C1(CCOCC1)NC2=O
InChIInChI=1S/C17H15Cl2N3O2/c1-22-14-9(2-3-11(18)13(14)19)12-10(8-20)17(4-6-24-7-5-17)21-16(23)15(12)22/h2-3,10H,4-7H2,1H3,(H,21,23)
InChIKeyHIFGQZXAQQIWNF-UHFFFAOYSA-N
MW364.23 g/mol
LogP3.38
Rot. Bonds

About 7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-oxane]-4-carbonitrile

7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-oxane]-4-carbonitrile (PubChem CID 57401533) has the molecular formula C17H15Cl2N3O2 and a molecular weight of 364.23 g/mol. Its IUPAC name is 7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-oxane]-4-carbonitrile.

Molecular Properties

Compound Name7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-oxane]-4-carbonitrile
PubChem CID57401533
Molecular FormulaC17H15Cl2N3O2
Molecular Weight364.23 g/mol
Exact Mass363.05
IUPAC Name7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-oxane]-4-carbonitrile
SMILESCn1c2c(c3ccc(Cl)c(Cl)c31)C(C#N)C1(CCOCC1)NC2=O
InChIInChI=1S/C17H15Cl2N3O2/c1-22-14-9(2-3-11(18)13(14)19)12-10(8-20)17(4-6-24-7-5-17)21-16(23)15(12)22/h2-3,10H,4-7H2,1H3,(H,21,23)
InChIKeyHIFGQZXAQQIWNF-UHFFFAOYSA-N
XLogP3.38
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.23
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

Spiro[piperidine-4,3'-[3H]pyrido[3,4-b]indole]-4'-carbonitrile, 7',8'-dichloro-1',2',4',9'-tetrahydro-9'-methyl-1'-oxo-
CID 54613583
Bauerine C
CID 189883
(4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro(beta-carboline-3,4'-piperidine)-4-carbonitrile
CID 24851688
7,8-Dichloro-3,3,9-trimethyl-1-oxo-2,4-dihydropyrido[3,4-b]indole-4-carbonitrile
CID 45028366
7,3-dimethyl-1-oxo-2,3,4,9-tetrahydro-1H-b-carboline-4-carbonitrile
CID 45028502
3-amino-7,8-dichloro-9-methyl-2H-pyrido[3,4-b]indol-1-one
CID 45029056
7,8-Dichloro-3,3-diethyl-9-methyl-1-oxo-2,4-dihydropyrido[3,4-b]indole-4-carbonitrile
CID 45029057
(4'RS)-7',2',4',9'-tetrahydro-9'-methyl-1'-oxo-spiro[piperdine-4,3'-1'H-pyrido[3,4-b]indole]-4'-carbonitrile
CID 45029455
7,8-Dichloro-1',9-dimethyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile
CID 56946086
7',2',4',9'-Tetrahydrospiro(cyclopentane-1,3'-pyrido[3,4-b]indole)-4'-carbonitrile
CID 45028505
(4'RS)-tert-butyl-7',2',4',9'-tetrahydro-9'-methyl-1'-oxo-spiro[piperdine-4,3'-1'H-pyrido[3,4-b]indole]-1-carboxylate
CID 45029456
7,8-Dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,1'-cyclohexane]-4-carbonitrile
CID 57399765

Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-oxane]-4-carbonitrile?
The IUPAC name of 7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-oxane]-4-carbonitrile (CID 57401533) is 7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-oxane]-4-carbonitrile.
What is the SMILES notation for 7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-oxane]-4-carbonitrile?
The canonical SMILES for 7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-oxane]-4-carbonitrile is Cn1c2c(c3ccc(Cl)c(Cl)c31)C(C#N)C1(CCOCC1)NC2=O.
What is the InChIKey of 7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-oxane]-4-carbonitrile?
The InChIKey is HIFGQZXAQQIWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O2/c1-22-14-9(2-3-11(18)13(14)19)12-10(8-20)17(4-6-24-7-5-17)21-16(23)15(12)22/h2-3,10H,4-7H2,1H3,(H,21,23).
What are the key properties of 7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-oxane]-4-carbonitrile?
7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-oxane]-4-carbonitrile has a molecular weight of 364.23 g/mol, XLogP of 3.38, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-oxane]-4-carbonitrile is sourced from PubChem (CID 57401533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).